N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide

C21H23N3O3S — CID 5173006

IUPACN-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(OC)ccc3o2)c1
InChIInChI=1S/C21H23N3O3S/c1-3-4-5-9-19(25)24-21(28)22-15-8-6-7-14(12-15)20-23-17-13-16(26-2)10-11-18(17)27-20/h6-8,10-13H,3-5,9H2,1-2H3,(H2,22,24,25,28)
InChIKeySWZWSKFBBFNTND-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.90
Rot. Bonds7

About N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide

N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide (PubChem CID 5173006) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
PubChem CID5173006
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(OC)ccc3o2)c1
InChIInChI=1S/C21H23N3O3S/c1-3-4-5-9-19(25)24-21(28)22-15-8-6-7-14(12-15)20-23-17-13-16(26-2)10-11-18(17)27-20/h6-8,10-13H,3-5,9H2,1-2H3,(H2,22,24,25,28)
InChIKeySWZWSKFBBFNTND-UHFFFAOYSA-N
XLogP4.90
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
CID 40598288
N-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 1344727
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
CID 40600443
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]hexanamide
CID 135838577
N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
CID 26161849
2-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3309852
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 4665629

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide (CID 5173006) is N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(OC)ccc3o2)c1.
What is the InChIKey of N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The InChIKey is SWZWSKFBBFNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-4-5-9-19(25)24-21(28)22-15-8-6-7-14(12-15)20-23-17-13-16(26-2)10-11-18(17)27-20/h6-8,10-13H,3-5,9H2,1-2H3,(H2,22,24,25,28).
What are the key properties of N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide has a molecular weight of 397.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 5173006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).